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Compound Detail

CHEMBL192703

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Oc1cc(-c2cccs2)nc2c1ccc1[nH]ccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192703
Phase Preclinical
Structure Type MOL
InChI Key NCKPTURUWYUPQS-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

266.3
MW (Da)
4.15
ALogP
3
HBA
2
HBD
48.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H10N2OS
MW 266.32
Aromatic Rings 4
Heavy Atoms 19
NP-Likeness -0.98

Activity Summary

IC50 11 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.0 5.0 10000.0 1
IGROV-1
CHEMBL613984
 IC50 4.82 4.82 15000.0 1
OVCAR-3
CHEMBL614213
 IC50 4.7 4.7 20000.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.4 4.1714 40000.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 10000.0 nM 5.0 Cytotoxic activity against human tumor Hep G2 cell line 15857148
IGROV-1 IC50 = 15000.0 nM 4.82 Cytotoxic activity against human tumor Igrov-1 cell line 15857148
OVCAR-3 IC50 = 20000.0 nM 4.7 Cytotoxic activity against human tumor Ovcar-3 cell line 15857148
MCF7 IC50 = 30000.0 nM 4.52 Cytotoxic activity against human tumor MCF-7 cell line 15857148
NON-PROTEIN TARGET IC50 = 40000.0 nM 4.4 Cytotoxic activity against human tumor NCI-H295 cell line 15857148
NON-PROTEIN TARGET IC50 = 50000.0 nM 4.3 Cytotoxic activity against human tumor SW 13 cell line 15857148
NON-PROTEIN TARGET IC50 = 50000.0 nM 4.3 Cytotoxic activity against human tumor Hep 3B cell line 15857148
NON-PROTEIN TARGET IC50 = 80000.0 nM 4.1 Cytotoxic activity against human tumor Aro cell line 15857148
NON-PROTEIN TARGET IC50 = 80000.0 nM 4.1 Cytotoxic activity against human tumor PLC/PRF/5 cell line 15857148
NON-PROTEIN TARGET IC50 = 100000.0 nM 4.0 Cytotoxic activity against human tumor C8305 cell line 15857148
NON-PROTEIN TARGET IC50 = 100000.0 nM 4.0 Cytotoxic activity against human tumor PT45 cell line 15857148

Literature References

PubMed DOI Target Context # Activities
15857148 10.1021/jm049387x NON-PROTEIN TARGET 8
15857148 10.1021/jm049387x OVCAR-3 1
15857148 10.1021/jm049387x IGROV-1 1
15857148 10.1021/jm049387x MCF7 1
15857148 10.1021/jm049387x A 172 1
15857148 10.1021/jm049387x HT-29 1
15857148 10.1021/jm049387x HepG2 1
21145750 10.1016/j.bmc.2010.11.010 HUVEC 1

Data from ChEMBL 36 via Core Engine